methyl N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

• ChemBase编号: 3314
• 分子式: C8H15NO7
• 平均质量: 237.2072
• 单一同位素质量: 237.08485183
• SMILES: COC(=O)N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](NC(=O)OC)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C8H15NO7/c1-15-8(14)9-7-6(13)5(12)4(11)3(2-10)16-7/h3-7,10-13H,2H2,1H3,(H,9,14)/t3-,4-,5+,6-,7-/m0/s1
• InChIKey: IZZJOGWXTFEDLL-ZYNSJIGGSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
• IUPAC传统名: methyl N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
• 别名: 1-Deoxy-1-Methoxycarbamido-Beta-D-Glucopyranose

登记号

• PubChem SID: 46508139; 160966755
• PubChem CID: 46936746

理论计算性质

JChem

• 极化表面积: 128.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.224797
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.6012833
• LogD (pH = 7.4): -2.6012895
• Log P: -2.6012833
• 摩尔折射率: 48.6483 cm^3
• 极化性: 20.179205 Å^3

ALOGPS 2.1

• 溶解度: 2.99e+02 g/l
• Log P: -2.44
• LOG S: 0.1

详细说明

DrugBank - DB03657

Drug information: experimental